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Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations


Title: Optimal atomic structure of amorphous silicon obtained from density functional theory calculations
Author: Pedersen, Andreas   orcid.org/0000-0002-5084-8881
Pizzagalli, Laurent
Jónsson, Hannes   orcid.org/0000-0001-8285-5421
Date: 2017-06-15
Language: English
Scope: 063018
University/Institute: Háskóli Íslands
University of Iceland
School: Verkfræði- og náttúruvísindasvið (HÍ)
School of Engineering and Natural Sciences (UI)
Department: Raunvísindadeild (HÍ)
Faculty of Physical Sciences (UI)
Raunvísindastofnun (HÍ)
Science Institute (UI)
Series: New Journal of Physics;19(6)
ISSN: 1367-2630
DOI: 10.1088/1367-2630/aa732e
Subject: Atóm; Sílikon; Rafeindir
URI: https://hdl.handle.net/20.500.11815/371

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Citation:

Andreas Pedersen, Laurent Pizzagalli and Hannes Jónsson. (2017). Optimal atomic structure of amorphous silicon obtained from density functional theory calculations. New J. Phys. 19 063018. doi:10.1088/1367-2630/aa732e

Abstract:

Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%–2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.

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